| CAS Number | 1260658-70-5 |
| Catalog Number | AG01CABY |
| Chemical Name | 4-Cyano-2-formylbenzoic acid |
| IUPAC Name | 4-cyano-2-formylbenzoic acid |
| InChI | InChI=1S/C9H5NO3/c10-4-6-1-2-8(9(12)13)7(3-6)5-11/h1-3,5H,(H,12,13) |
| InChI Key | AUHZESRDMADXNX-UHFFFAOYSA-N |
| MDL Number | MFCD11036373 |
| Molecular Formula | C9H5NO3 |
| Molecular Weight | 175.1409 |
| SMILES | OC(C1=C(C=O)C=C(C#N)C=C1)=O |
| Synonyms | 4-cyano-2-formylbenzoic acid,
1260658-70-5,
AKOS006306522,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 175.027g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 175.143g/mol |
| Monoisotopic Mass | 175.027g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 78.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number